MMsINC Database Search


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MMsINC code: MMs02054306

Type: Neutral
Formula: C₁₆H₁₆FNO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C16H16FNO3S/c1-12-2-6-14(7-3-12)18-16(19)10-11-22(20,21)15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8826 kcal/mol

Physical Properties
Molecular Weight: 321.372 g/mol	logS: -4.17282	SlogP: 2.93662	Reactive groups: 0

Topological Properties
Globularity: 0.0443664	Sterimol/B1: 2.53224	Sterimol/B2: 3.66099	Sterimol/B3: 3.95368
Sterimol/B4: 5.80462	Sterimol/L: 17.8265

Surface and Volume Properties
Accessible surface: 563.989	Positive charged surface: 295.417	Negative charged surface: 268.572	Volume: 286.375
Hydrophobic surface: 464.256	Hydrophilic surface: 99.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.